17-(7-Hydroxy-6-methylhept-3-en-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

Details

• Internal ID: c6f6d39a-40cf-48a3-9338-5da276d51950
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 17-(7-hydroxy-6-methylhept-3-en-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
• SMILES (Canonical): CC(CC=CC(C)C1C(C(C2C1(CCC3C2(CC(C4=CC(CCC34C)OC5C(C(C(CO5)O)O)O)O)O)C)O)O)CO
• SMILES (Isomeric): CC(CC=CC(C)C1C(C(C2C1(CCC3C2(CC(C4=CC(CCC34C)OC5C(C(C(CO5)O)O)O)O)O)C)O)O)CO
• InChI: InChI=1S/C32H52O10/c1-16(14-33)6-5-7-17(2)23-25(37)26(38)28-31(23,4)11-9-22-30(3)10-8-18(12-19(30)20(34)13-32(22,28)40)42-29-27(39)24(36)21(35)15-41-29/h5,7,12,16-18,20-29,33-40H,6,8-11,13-15H2,1-4H3
• InChI Key: LSMDNIGJBDGKTK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₁₀
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.35604785 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.63
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7521	75.21%
Caco-2	-	0.8624	86.24%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6977	69.77%
OATP2B1 inhibitior	-	0.7244	72.44%
OATP1B1 inhibitior	+	0.8482	84.82%
OATP1B3 inhibitior	+	0.8528	85.28%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5835	58.35%
P-glycoprotein inhibitior	+	0.5861	58.61%
P-glycoprotein substrate	+	0.5201	52.01%
CYP3A4 substrate	+	0.7108	71.08%
CYP2C9 substrate	-	0.8007	80.07%
CYP2D6 substrate	-	0.8411	84.11%
CYP3A4 inhibition	-	0.9251	92.51%
CYP2C9 inhibition	-	0.9075	90.75%
CYP2C19 inhibition	-	0.8953	89.53%
CYP2D6 inhibition	-	0.9373	93.73%
CYP1A2 inhibition	-	0.8734	87.34%
CYP2C8 inhibition	+	0.6223	62.23%
CYP inhibitory promiscuity	-	0.9295	92.95%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6752	67.52%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9387	93.87%
Skin irritation	-	0.5368	53.68%
Skin corrosion	-	0.9468	94.68%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7501	75.01%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.6571	65.71%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.9236	92.36%
Acute Oral Toxicity (c)	III	0.4223	42.23%
Estrogen receptor binding	+	0.7631	76.31%
Androgen receptor binding	+	0.6433	64.33%
Thyroid receptor binding	-	0.5312	53.12%
Glucocorticoid receptor binding	+	0.6648	66.48%
Aromatase binding	+	0.6743	67.43%
PPAR gamma	+	0.6273	62.73%
Honey bee toxicity	-	0.7756	77.56%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9152	91.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.37%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.08%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.49%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.20%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.38%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.97%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.01%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.63%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.55%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	87.21%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.11%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.14%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	86.02%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.16%	100.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.82%	89.44%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.77%	89.67%
CHEMBL5028	O14672	ADAM10	80.45%	97.50%

Plants that contains it

• Anthotroche myoporoides
• Brugmansia suaveolens
• Bruguiera sexangula
• Datura discolor
• Datura innoxia
• Physalis peruviana
• Solandra guttata

Cross-Links

• PubChem: 73838141
• LOTUS: LTS0199111
• wikiData: Q105161753